methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate

C29H29F3N2O4S — CID 58020758

About methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate

methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate (PubChem CID 58020758) has the molecular formula C29H29F3N2O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate
• PubChem CID: 58020758
• Molecular Formula: C29H29F3N2O4S
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.18
• IUPAC Name: methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate
• SMILES: COC(=O)[C@@H]1CCCN(CC(=O)N2CCc3cc(OCc4cc(-c5ccccc5)c(C(F)(F)F)s4)ccc32)C1
• InChI: InChI=1S/C29H29F3N2O4S/c1-37-28(36)21-8-5-12-33(16-21)17-26(35)34-13-11-20-14-22(9-10-25(20)34)38-18-23-15-24(19-6-3-2-4-7-19)27(39-23)29(30,31)32/h2-4,6-7,9-10,14-15,21H,5,8,11-13,16-18H2,1H3/t21-/m1/s1
• InChIKey: ZGOFWNWKTLGTMF-OAQYLSRUSA-N
• XLogP: 5.79
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate?

The IUPAC name of methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate (CID 58020758) is methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate.

What is the SMILES notation for methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate?

The canonical SMILES for methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CCCN(CC(=O)N2CCc3cc(OCc4cc(-c5ccccc5)c(C(F)(F)F)s4)ccc32)C1.

What is the InChIKey of methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate?

The InChIKey is ZGOFWNWKTLGTMF-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H29F3N2O4S/c1-37-28(36)21-8-5-12-33(16-21)17-26(35)34-13-11-20-14-22(9-10-25(20)34)38-18-23-15-24(19-6-3-2-4-7-19)27(39-23)29(30,31)32/h2-4,6-7,9-10,14-15,21H,5,8,11-13,16-18H2,1H3/t21-/m1/s1.

What are the key properties of methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate?

methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate has a molecular weight of 558.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-1-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 58020758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).